Compute the dispersion repulsion energy for the whole system using a double loop algorithm
Type | Intent | Optional | Attributes | Name | ||
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type(ommp_nonbonded_type), | intent(in), | target | :: | vdw1 |
Nonbonded data structure |
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type(ommp_nonbonded_type), | intent(in), | target | :: | vdw2 |
Nonbonded data structure |
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integer(kind=ip), | intent(in) | :: | pairs(2,n) |
pairs of atoms for which the interaction should be computed |
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real(kind=rp), | intent(in) | :: | s(:) |
scaling factors for each interaction |
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integer(kind=ip), | intent(in) | :: | n |
number of pairs for which the interaction should be computed |
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real(kind=rp), | intent(inout) | :: | grad1(3,vdw1%top%mm_atoms) |
Potential, result will be added |
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real(kind=rp), | intent(inout) | :: | grad2(3,vdw2%top%mm_atoms) |
Potential, result will be added |